2,3-di(undec-10-enoyloxy)propyl undec-10-enoate

C36H62O6 — CID 13365716

IUPAC2,3-di(undec-10-enoyloxy)propyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=C)OC(=O)CCCCCCCCC=C
InChIInChI=1S/C36H62O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h4-6,33H,1-3,7-32H2
InChIKeyLQAWJXRQRYWNFI-UHFFFAOYSA-N
MW590.89 g/mol
LogP9.90
Rot. Bonds32

About 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate

2,3-di(undec-10-enoyloxy)propyl undec-10-enoate (PubChem CID 13365716) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate.

Molecular Properties

Compound Name2,3-di(undec-10-enoyloxy)propyl undec-10-enoate
PubChem CID13365716
Molecular FormulaC36H62O6
Molecular Weight590.89 g/mol
Exact Mass590.45
IUPAC Name2,3-di(undec-10-enoyloxy)propyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=C)OC(=O)CCCCCCCCC=C
InChIInChI=1S/C36H62O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h4-6,33H,1-3,7-32H2
InChIKeyLQAWJXRQRYWNFI-UHFFFAOYSA-N
XLogP9.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate?
The IUPAC name of 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate (CID 13365716) is 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate.
What is the SMILES notation for 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate?
The canonical SMILES for 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate is C=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=C)OC(=O)CCCCCCCCC=C.
What is the InChIKey of 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate?
The InChIKey is LQAWJXRQRYWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h4-6,33H,1-3,7-32H2.
What are the key properties of 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate?
2,3-di(undec-10-enoyloxy)propyl undec-10-enoate has a molecular weight of 590.89 g/mol, XLogP of 9.90, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(undec-10-enoyloxy)propyl undec-10-enoate is sourced from PubChem (CID 13365716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).